REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vm1_1_A DATA FIRST_RESID 5 DATA SEQUENCE EGAVIACHTK QEFDTHMANG KDTGKLVIID FTASWCGPCR VIAPVFAEYA DATA SEQUENCE KKFPGAIFLK VDVDELKDVA EAYNVEAMPT FLFIKDGEKV DSVVGGRKDD DATA SEQUENCE IHTKIVALMG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.583 176.600 -0.028 0.000 1.382 5 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 5 E CB 0.000 nan 29.700 nan 0.000 0.812 6 G N -0.586 108.197 108.800 -0.029 0.000 2.323 6 G HA2 0.224 4.173 3.960 -0.018 0.000 0.292 6 G HA3 0.224 4.173 3.960 -0.018 0.000 0.292 6 G C 0.518 175.343 174.900 -0.125 0.000 1.040 6 G CA 0.785 45.837 45.100 -0.080 0.000 0.942 6 G HN 1.961 nan 8.290 nan 0.000 0.506 7 A N -0.867 121.898 122.820 -0.091 0.000 2.380 7 A HA 0.860 5.169 4.320 -0.018 0.000 0.315 7 A C 0.204 177.734 177.584 -0.091 0.000 1.101 7 A CA -0.397 51.581 52.037 -0.098 0.000 0.771 7 A CB 1.943 20.910 19.000 -0.055 0.000 1.287 7 A HN 1.161 nan 8.150 nan 0.000 0.436 8 V N 2.295 122.155 119.914 -0.091 0.000 2.572 8 V HA 0.144 4.253 4.120 -0.018 0.000 0.291 8 V C -0.023 176.064 176.094 -0.012 0.000 1.039 8 V CA 0.439 62.734 62.300 -0.009 0.000 1.055 8 V CB 0.557 32.419 31.823 0.065 0.000 0.969 8 V HN 0.597 nan 8.190 nan 0.000 0.482 9 I N 4.639 125.187 120.570 -0.038 0.000 2.307 9 I HA 0.460 4.619 4.170 -0.018 0.000 0.289 9 I C 0.666 176.709 176.117 -0.123 0.000 1.021 9 I CA -0.229 60.991 61.300 -0.133 0.000 1.224 9 I CB 1.293 39.081 38.000 -0.354 0.000 1.376 9 I HN 0.671 nan 8.210 nan 0.000 0.470 10 A N 6.274 129.018 122.820 -0.126 0.000 2.396 10 A HA 0.312 4.621 4.320 -0.018 0.000 0.279 10 A C -0.210 177.142 177.584 -0.387 0.000 1.165 10 A CA -0.236 51.645 52.037 -0.259 0.000 0.824 10 A CB -0.149 18.695 19.000 -0.259 0.000 1.100 10 A HN 0.816 nan 8.150 nan 0.000 0.516 11 C N 3.788 122.898 119.300 -0.317 0.000 2.225 11 C HA 0.377 4.826 4.460 -0.018 0.000 0.328 11 C C 1.147 176.005 174.990 -0.220 0.000 1.187 11 C CA -0.503 58.423 59.018 -0.152 0.000 1.665 11 C CB -1.143 26.642 27.740 0.074 0.000 2.253 11 C HN 0.942 nan 8.230 nan 0.000 0.497 12 H N 0.877 119.986 119.070 0.064 0.000 2.575 12 H HA 0.102 4.645 4.556 -0.020 0.000 0.267 12 H C 1.098 176.456 175.328 0.049 0.000 0.966 12 H CA 0.642 56.716 56.048 0.042 0.000 1.165 12 H CB 0.519 30.303 29.762 0.036 0.000 1.433 12 H HN 0.717 nan 8.280 nan 0.000 0.544 13 T N -3.153 111.496 114.554 0.159 0.000 2.896 13 T HA 0.251 4.590 4.350 -0.018 0.000 0.297 13 T C 1.042 175.824 174.700 0.136 0.000 1.108 13 T CA -0.982 61.193 62.100 0.126 0.000 1.004 13 T CB 3.235 72.173 68.868 0.115 0.000 1.159 13 T HN -0.045 nan 8.240 nan 0.000 0.499 14 K N 0.190 120.662 120.400 0.119 0.000 2.103 14 K HA -0.198 4.111 4.320 -0.018 0.000 0.207 14 K C 2.166 178.891 176.600 0.208 0.000 1.048 14 K CA 1.618 58.005 56.287 0.166 0.000 0.930 14 K CB -0.170 32.403 32.500 0.121 0.000 0.716 14 K HN 0.753 nan 8.250 nan 0.000 0.444 15 Q N 0.720 120.603 119.800 0.138 0.000 2.096 15 Q HA -0.252 4.077 4.340 -0.018 0.000 0.204 15 Q C 1.937 178.000 176.000 0.104 0.000 0.982 15 Q CA 1.958 57.824 55.803 0.104 0.000 0.850 15 Q CB -0.020 28.760 28.738 0.071 0.000 0.901 15 Q HN 0.428 nan 8.270 nan 0.000 0.422 16 E N -0.598 119.686 120.200 0.139 0.000 2.051 16 E HA -0.205 4.134 4.350 -0.018 0.000 0.192 16 E C 1.747 178.490 176.600 0.237 0.000 0.991 16 E CA 1.167 57.667 56.400 0.167 0.000 0.799 16 E CB -0.281 29.532 29.700 0.188 0.000 0.748 16 E HN 0.414 nan 8.360 nan 0.000 0.449 17 F N 2.083 122.084 119.950 0.085 0.000 2.065 17 F HA -0.264 4.253 4.527 -0.016 0.000 0.298 17 F C 1.810 177.655 175.800 0.074 0.000 1.112 17 F CA 2.140 60.181 58.000 0.068 0.000 1.212 17 F CB -0.273 38.751 39.000 0.040 0.000 0.975 17 F HN 0.048 nan 8.300 nan 0.000 0.476 18 D N -0.800 119.655 120.400 0.091 0.000 2.144 18 D HA -0.163 4.466 4.640 -0.018 0.000 0.199 18 D C 2.355 178.592 176.300 -0.106 0.000 0.984 18 D CA 1.797 55.778 54.000 -0.033 0.000 0.834 18 D CB -0.854 39.999 40.800 0.088 0.000 0.955 18 D HN 0.338 nan 8.370 nan 0.000 0.465 19 T N -0.241 114.254 114.554 -0.099 0.000 2.777 19 T HA -0.151 4.188 4.350 -0.018 0.000 0.266 19 T C 1.692 176.238 174.700 -0.257 0.000 1.040 19 T CA 1.055 63.044 62.100 -0.184 0.000 1.141 19 T CB -0.109 68.625 68.868 -0.222 0.000 0.868 19 T HN 0.226 nan 8.240 nan 0.000 0.444 20 H N 0.236 119.235 119.070 -0.118 0.000 2.389 20 H HA 0.056 4.601 4.556 -0.018 0.000 0.299 20 H C 2.427 177.635 175.328 -0.200 0.000 1.081 20 H CA 1.252 57.218 56.048 -0.136 0.000 1.345 20 H CB -0.216 29.474 29.762 -0.120 0.000 1.393 20 H HN 0.363 nan 8.280 nan 0.000 0.520 21 M N 0.402 119.864 119.600 -0.231 0.000 2.080 21 M HA -0.107 4.362 4.480 -0.018 0.000 0.260 21 M C 2.677 178.890 176.300 -0.145 0.000 1.068 21 M CA 1.185 56.314 55.300 -0.286 0.000 1.109 21 M CB -0.943 31.352 32.600 -0.509 0.000 1.342 21 M HN 0.216 nan 8.290 nan 0.000 0.405 22 A N 0.443 123.190 122.820 -0.121 0.000 1.908 22 A HA -0.236 4.073 4.320 -0.018 0.000 0.218 22 A C 1.937 179.486 177.584 -0.058 0.000 1.181 22 A CA 2.305 54.299 52.037 -0.073 0.000 0.627 22 A CB -1.124 17.838 19.000 -0.063 0.000 0.818 22 A HN 0.588 nan 8.150 nan 0.000 0.445 23 N N -0.067 118.594 118.700 -0.064 0.000 2.069 23 N HA -0.079 4.650 4.740 -0.018 0.000 0.191 23 N C 1.768 177.264 175.510 -0.023 0.000 1.031 23 N CA 2.258 55.285 53.050 -0.037 0.000 0.852 23 N CB -0.683 37.789 38.487 -0.025 0.000 1.018 23 N HN 0.294 nan 8.380 nan 0.000 0.423 24 G N 0.530 109.312 108.800 -0.030 0.000 2.446 24 G HA2 -0.321 3.628 3.960 -0.018 0.000 0.217 24 G HA3 -0.321 3.628 3.960 -0.018 0.000 0.217 24 G C 1.506 176.388 174.900 -0.029 0.000 1.168 24 G CA 1.074 46.155 45.100 -0.033 0.000 0.771 24 G HN 0.455 nan 8.290 nan 0.000 0.551 25 K N 0.343 120.723 120.400 -0.033 0.000 2.032 25 K HA -0.175 4.134 4.320 -0.018 0.000 0.209 25 K C 2.155 178.746 176.600 -0.014 0.000 1.048 25 K CA 1.918 58.193 56.287 -0.020 0.000 0.927 25 K CB -0.319 32.170 32.500 -0.019 0.000 0.712 25 K HN 0.295 nan 8.250 nan 0.000 0.441 26 D N -0.488 119.902 120.400 -0.017 0.000 2.117 26 D HA -0.131 4.498 4.640 -0.018 0.000 0.197 26 D C 1.606 177.902 176.300 -0.008 0.000 0.987 26 D CA 1.973 55.965 54.000 -0.012 0.000 0.829 26 D CB -0.000 40.791 40.800 -0.015 0.000 0.961 26 D HN 0.428 nan 8.370 nan 0.000 0.460 27 T N -3.950 110.600 114.554 -0.007 0.000 3.107 27 T HA 0.302 4.641 4.350 -0.018 0.000 0.249 27 T C 1.618 176.317 174.700 -0.002 0.000 1.096 27 T CA 0.434 62.533 62.100 -0.002 0.000 1.012 27 T CB 0.150 69.019 68.868 0.002 0.000 0.977 27 T HN 0.271 nan 8.240 nan 0.000 0.527 28 G N 1.537 110.334 108.800 -0.005 0.000 2.160 28 G HA2 -0.253 3.696 3.960 -0.018 0.000 0.251 28 G HA3 -0.253 3.696 3.960 -0.018 0.000 0.251 28 G C -0.123 174.773 174.900 -0.006 0.000 1.008 28 G CA 0.132 45.229 45.100 -0.005 0.000 0.724 28 G HN 0.654 nan 8.290 nan 0.000 0.514 29 K N -0.583 119.811 120.400 -0.010 0.000 2.118 29 K HA 0.595 4.904 4.320 -0.018 0.000 0.267 29 K C 0.367 176.947 176.600 -0.034 0.000 0.991 29 K CA -1.027 55.251 56.287 -0.015 0.000 0.916 29 K CB 1.671 34.166 32.500 -0.008 0.000 1.041 29 K HN 0.143 nan 8.250 nan 0.000 0.455 30 L N 2.627 123.821 121.223 -0.048 0.000 2.416 30 L HA 0.116 4.445 4.340 -0.018 0.000 0.272 30 L C -0.949 175.839 176.870 -0.137 0.000 1.161 30 L CA 0.163 54.959 54.840 -0.073 0.000 0.845 30 L CB 0.904 42.913 42.059 -0.083 0.000 1.119 30 L HN 0.274 nan 8.230 nan 0.000 0.464 31 V N 6.425 126.254 119.914 -0.142 0.000 2.495 31 V HA 0.464 4.573 4.120 -0.018 0.000 0.298 31 V C -0.310 175.612 176.094 -0.287 0.000 1.031 31 V CA -0.454 61.719 62.300 -0.212 0.000 0.871 31 V CB 1.586 33.314 31.823 -0.158 0.000 0.988 31 V HN 0.590 nan 8.190 nan 0.000 0.432 32 I N 5.790 126.099 120.570 -0.435 0.000 2.389 32 I HA 0.500 4.659 4.170 -0.018 0.000 0.288 32 I C -0.368 175.634 176.117 -0.193 0.000 0.999 32 I CA -0.050 60.956 61.300 -0.489 0.000 1.129 32 I CB 1.545 39.133 38.000 -0.686 0.000 1.288 32 I HN 0.397 nan 8.210 nan 0.000 0.444 33 I N 4.774 125.197 120.570 -0.245 0.000 2.339 33 I HA 0.296 4.455 4.170 -0.018 0.000 0.290 33 I C -0.366 175.463 176.117 -0.480 0.000 0.994 33 I CA -0.495 60.607 61.300 -0.330 0.000 1.191 33 I CB 1.271 38.951 38.000 -0.534 0.000 1.343 33 I HN 0.471 nan 8.210 nan 0.000 0.458 34 D N 7.130 127.136 120.400 -0.655 0.000 2.428 34 D HA 0.230 4.859 4.640 -0.018 0.000 0.221 34 D C -0.868 174.932 176.300 -0.832 0.000 1.123 34 D CA -0.311 53.057 54.000 -1.053 0.000 0.869 34 D CB 0.357 40.306 40.800 -1.419 0.000 1.032 34 D HN 0.142 nan 8.370 nan 0.000 0.506 35 F N 2.635 122.209 119.950 -0.626 0.000 2.438 35 F HA 0.260 4.774 4.527 -0.021 0.000 0.360 35 F C 1.279 176.798 175.800 -0.468 0.000 1.118 35 F CA 0.027 57.765 58.000 -0.436 0.000 1.164 35 F CB 1.377 40.180 39.000 -0.329 0.000 1.131 35 F HN 0.109 nan 8.300 nan 0.000 0.527 36 T N 2.370 116.768 114.554 -0.259 0.000 2.864 36 T HA 0.899 5.238 4.350 -0.018 0.000 0.289 36 T C -1.468 173.020 174.700 -0.354 0.000 1.082 36 T CA -0.651 61.246 62.100 -0.339 0.000 1.009 36 T CB 1.529 70.190 68.868 -0.345 0.000 1.234 36 T HN 0.688 nan 8.240 nan 0.000 0.526 37 A N 0.707 123.214 122.820 -0.520 0.000 2.520 37 A HA 0.628 4.937 4.320 -0.018 0.000 0.298 37 A C 0.776 177.975 177.584 -0.642 0.000 1.051 37 A CA -0.387 51.215 52.037 -0.725 0.000 0.690 37 A CB 1.253 19.324 19.000 -1.547 0.000 1.281 37 A HN 0.704 nan 8.150 nan 0.000 0.402 38 S N 0.797 116.261 115.700 -0.394 0.000 2.447 38 S HA -0.092 4.367 4.470 -0.018 0.000 0.233 38 S C 1.246 175.783 174.600 -0.104 0.000 1.006 38 S CA 1.591 59.684 58.200 -0.180 0.000 0.957 38 S CB -0.272 62.906 63.200 -0.038 0.000 0.773 38 S HN 0.885 nan 8.310 nan 0.000 0.507 39 W N -0.330 120.969 121.300 -0.002 0.000 3.139 39 W HA 0.398 5.059 4.660 0.000 0.000 0.260 39 W C 0.440 176.958 176.519 -0.001 0.000 1.312 39 W CA -0.711 56.634 57.345 -0.001 0.000 1.606 39 W CB -0.934 28.524 29.460 -0.002 0.000 1.118 39 W HN 0.181 nan 8.180 nan 0.000 0.675 40 C N 3.844 122.980 119.300 -0.273 0.000 2.281 40 C HA 0.555 5.004 4.460 -0.018 0.000 0.336 40 C C 2.172 177.121 174.990 -0.068 0.000 1.217 40 C CA 0.477 59.365 59.018 -0.217 0.000 1.730 40 C CB -0.176 27.133 27.740 -0.718 0.000 2.338 40 C HN 0.495 nan 8.230 nan 0.000 0.521 41 G N 6.776 115.606 108.800 0.049 0.000 2.514 41 G HA2 -0.146 3.803 3.960 -0.018 0.000 0.217 41 G HA3 -0.146 3.803 3.960 -0.018 0.000 0.217 41 G C -0.625 174.282 174.900 0.012 0.000 1.198 41 G CA 1.221 46.343 45.100 0.036 0.000 0.780 41 G HN 0.634 nan 8.290 nan 0.000 0.565 42 P HA -0.063 nan 4.420 nan 0.000 0.216 42 P C 1.927 179.227 177.300 0.001 0.000 1.150 42 P CA 1.109 64.223 63.100 0.023 0.000 0.843 42 P CB -0.139 31.584 31.700 0.039 0.000 0.787 43 C N -1.050 118.211 119.300 -0.065 0.000 2.432 43 C HA -0.086 4.363 4.460 -0.018 0.000 0.277 43 C C 2.614 177.567 174.990 -0.061 0.000 1.249 43 C CA 0.637 59.592 59.018 -0.106 0.000 1.725 43 C CB -1.471 26.126 27.740 -0.238 0.000 2.028 43 C HN 0.203 nan 8.230 nan 0.000 0.477 44 R N 0.854 121.322 120.500 -0.055 0.000 2.091 44 R HA -0.086 4.243 4.340 -0.018 0.000 0.238 44 R C 2.081 178.380 176.300 -0.002 0.000 1.136 44 R CA 1.066 57.150 56.100 -0.027 0.000 0.959 44 R CB -1.459 28.831 30.300 -0.017 0.000 0.856 44 R HN 0.459 nan 8.270 nan 0.000 0.437 45 V N 0.988 120.907 119.914 0.009 0.000 2.343 45 V HA -0.184 3.925 4.120 -0.018 0.000 0.247 45 V C 2.210 178.319 176.094 0.026 0.000 1.051 45 V CA 1.492 63.803 62.300 0.018 0.000 1.036 45 V CB -0.413 31.426 31.823 0.026 0.000 0.654 45 V HN 0.123 nan 8.190 nan 0.000 0.451 46 I N 0.242 120.843 120.570 0.051 0.000 3.059 46 I HA 0.075 4.234 4.170 -0.018 0.000 0.270 46 I C 2.290 178.465 176.117 0.097 0.000 1.238 46 I CA 0.973 62.324 61.300 0.085 0.000 1.478 46 I CB -0.508 37.606 38.000 0.191 0.000 1.097 46 I HN 0.147 nan 8.210 nan 0.000 0.455 47 A N 2.192 125.055 122.820 0.070 0.000 1.884 47 A HA -0.156 4.153 4.320 -0.018 0.000 0.219 47 A C 0.092 177.727 177.584 0.085 0.000 1.197 47 A CA 2.343 54.431 52.037 0.085 0.000 0.637 47 A CB -2.342 16.675 19.000 0.029 0.000 0.827 47 A HN 0.412 nan 8.150 nan 0.000 0.450 48 P HA -0.057 nan 4.420 nan 0.000 0.219 48 P C 1.591 178.847 177.300 -0.074 0.000 1.150 48 P CA 1.344 64.433 63.100 -0.017 0.000 0.814 48 P CB -0.272 31.412 31.700 -0.027 0.000 0.787 49 V N -0.297 119.555 119.914 -0.104 0.000 2.295 49 V HA -0.234 3.875 4.120 -0.018 0.000 0.246 49 V C 2.432 178.276 176.094 -0.416 0.000 1.049 49 V CA 1.798 63.918 62.300 -0.300 0.000 1.024 49 V CB -1.540 30.110 31.823 -0.289 0.000 0.648 49 V HN -0.043 nan 8.190 nan 0.000 0.447 50 F N 1.413 121.210 119.950 -0.256 0.000 2.134 50 F HA -0.143 4.374 4.527 -0.015 0.000 0.299 50 F C 2.298 178.038 175.800 -0.101 0.000 1.097 50 F CA 1.229 59.195 58.000 -0.058 0.000 1.264 50 F CB -0.632 38.473 39.000 0.175 0.000 1.001 50 F HN 0.071 nan 8.300 nan 0.000 0.479 51 A N -0.219 122.571 122.820 -0.051 0.000 1.877 51 A HA -0.258 4.051 4.320 -0.018 0.000 0.216 51 A C 2.244 179.675 177.584 -0.255 0.000 1.186 51 A CA 1.844 53.779 52.037 -0.170 0.000 0.620 51 A CB -1.082 17.879 19.000 -0.066 0.000 0.822 51 A HN 0.544 nan 8.150 nan 0.000 0.443 52 E N -0.978 119.092 120.200 -0.217 0.000 2.049 52 E HA -0.242 4.097 4.350 -0.018 0.000 0.198 52 E C 1.829 178.348 176.600 -0.136 0.000 1.007 52 E CA 1.675 57.968 56.400 -0.179 0.000 0.809 52 E CB -0.363 29.232 29.700 -0.174 0.000 0.749 52 E HN 0.802 nan 8.360 nan 0.000 0.450 53 Y N 0.013 120.195 120.300 -0.198 0.000 2.151 53 Y HA -0.298 4.242 4.550 -0.017 0.000 0.284 53 Y C 2.531 178.027 175.900 -0.673 0.000 1.166 53 Y CA 0.204 58.214 58.100 -0.151 0.000 1.163 53 Y CB -0.251 38.264 38.460 0.092 0.000 0.974 53 Y HN 0.233 nan 8.280 nan 0.000 0.511 54 A N 0.637 122.754 122.820 -1.172 0.000 1.917 54 A HA -0.249 4.060 4.320 -0.018 0.000 0.219 54 A C 2.103 179.357 177.584 -0.549 0.000 1.182 54 A CA 2.029 53.210 52.037 -1.427 0.000 0.633 54 A CB -0.496 17.908 19.000 -0.993 0.000 0.819 54 A HN 0.424 nan 8.150 nan 0.000 0.448 55 K N -0.422 119.772 120.400 -0.343 0.000 2.103 55 K HA -0.067 4.242 4.320 -0.018 0.000 0.204 55 K C 1.972 178.464 176.600 -0.181 0.000 1.052 55 K CA 1.342 57.510 56.287 -0.198 0.000 0.945 55 K CB -0.140 32.267 32.500 -0.155 0.000 0.722 55 K HN 0.421 nan 8.250 nan 0.000 0.443 56 K N 0.017 120.286 120.400 -0.218 0.000 2.155 56 K HA -0.036 4.273 4.320 -0.018 0.000 0.203 56 K C 0.237 176.496 176.600 -0.568 0.000 1.052 56 K CA 0.884 56.936 56.287 -0.391 0.000 0.948 56 K CB 0.148 32.382 32.500 -0.443 0.000 0.728 56 K HN 0.035 nan 8.250 nan 0.000 0.448 57 F N 0.923 120.856 119.950 -0.028 0.000 2.523 57 F HA 0.215 4.731 4.527 -0.019 0.000 0.322 57 F C -1.821 174.037 175.800 0.098 0.000 1.361 57 F CA -2.029 56.017 58.000 0.076 0.000 1.151 57 F CB 1.304 40.439 39.000 0.224 0.000 1.391 57 F HN -0.104 nan 8.300 nan 0.000 0.566 58 P HA -0.092 nan 4.420 nan 0.000 0.225 58 P C 1.555 178.933 177.300 0.131 0.000 1.148 58 P CA 0.983 64.140 63.100 0.095 0.000 0.779 58 P CB 0.270 31.985 31.700 0.026 0.000 0.780 59 G N -0.646 108.247 108.800 0.156 0.000 2.848 59 G HA2 0.258 4.207 3.960 -0.018 0.000 0.208 59 G HA3 0.258 4.207 3.960 -0.018 0.000 0.208 59 G C 0.591 175.561 174.900 0.117 0.000 1.152 59 G CA 0.379 45.552 45.100 0.121 0.000 0.789 59 G HN 0.515 nan 8.290 nan 0.000 0.531 60 A N -0.345 122.585 122.820 0.183 0.000 2.384 60 A HA 0.790 5.099 4.320 -0.018 0.000 0.312 60 A C -0.872 176.783 177.584 0.118 0.000 1.113 60 A CA -0.742 51.342 52.037 0.078 0.000 0.779 60 A CB 1.346 20.329 19.000 -0.027 0.000 1.307 60 A HN 0.112 nan 8.150 nan 0.000 0.436 61 I N 0.975 121.508 120.570 -0.061 0.000 2.354 61 I HA 0.341 4.500 4.170 -0.018 0.000 0.292 61 I C -1.372 174.645 176.117 -0.167 0.000 0.989 61 I CA -0.096 61.198 61.300 -0.010 0.000 1.188 61 I CB 1.129 39.106 38.000 -0.038 0.000 1.342 61 I HN 0.460 nan 8.210 nan 0.000 0.457 62 F N 6.926 126.809 119.950 -0.110 0.000 2.375 62 F HA 0.489 5.004 4.527 -0.020 0.000 0.361 62 F C -0.118 175.674 175.800 -0.014 0.000 1.117 62 F CA -0.495 57.436 58.000 -0.116 0.000 1.037 62 F CB 0.891 39.639 39.000 -0.420 0.000 1.192 62 F HN 0.122 nan 8.300 nan 0.000 0.452 63 L N 3.742 125.068 121.223 0.171 0.000 2.325 63 L HA 0.546 4.875 4.340 -0.018 0.000 0.278 63 L C -0.189 176.727 176.870 0.077 0.000 1.023 63 L CA -0.943 53.933 54.840 0.060 0.000 0.811 63 L CB 2.021 44.054 42.059 -0.042 0.000 1.249 63 L HN 0.474 nan 8.230 nan 0.000 0.431 64 K N 2.431 122.818 120.400 -0.021 0.000 2.358 64 K HA 0.602 4.911 4.320 -0.018 0.000 0.260 64 K C -1.669 174.780 176.600 -0.252 0.000 0.956 64 K CA -0.503 55.696 56.287 -0.147 0.000 0.834 64 K CB 1.930 34.399 32.500 -0.053 0.000 1.102 64 K HN 0.382 nan 8.250 nan 0.000 0.431 65 V N 3.971 123.652 119.914 -0.388 0.000 2.407 65 V HA 0.096 4.205 4.120 -0.018 0.000 0.291 65 V C -0.583 175.370 176.094 -0.235 0.000 1.018 65 V CA -0.944 61.142 62.300 -0.357 0.000 0.842 65 V CB 1.404 32.867 31.823 -0.601 0.000 0.996 65 V HN 0.799 nan 8.190 nan 0.000 0.426 66 D N 3.839 124.154 120.400 -0.142 0.000 2.346 66 D HA 0.061 4.690 4.640 -0.018 0.000 0.260 66 D C 1.265 177.554 176.300 -0.019 0.000 1.252 66 D CA -0.027 53.923 54.000 -0.082 0.000 0.895 66 D CB 1.901 42.687 40.800 -0.023 0.000 1.097 66 D HN 0.428 nan 8.370 nan 0.000 0.489 67 V N 1.606 121.522 119.914 0.002 0.000 2.688 67 V HA -0.147 3.961 4.120 -0.018 0.000 0.256 67 V C 1.121 177.265 176.094 0.084 0.000 1.084 67 V CA 1.433 63.774 62.300 0.068 0.000 1.103 67 V CB -0.187 31.682 31.823 0.077 0.000 0.688 67 V HN 0.381 nan 8.190 nan 0.000 0.480 68 D N -0.145 120.313 120.400 0.097 0.000 2.333 68 D HA -0.005 4.624 4.640 -0.018 0.000 0.208 68 D C 1.982 178.329 176.300 0.078 0.000 0.984 68 D CA 1.089 55.158 54.000 0.116 0.000 0.873 68 D CB 0.604 41.511 40.800 0.177 0.000 0.935 68 D HN 0.731 nan 8.370 nan 0.000 0.521 69 E N 0.148 120.386 120.200 0.063 0.000 2.075 69 E HA 0.072 4.410 4.350 -0.018 0.000 0.190 69 E C 0.547 177.175 176.600 0.047 0.000 0.969 69 E CA 0.260 56.698 56.400 0.063 0.000 0.815 69 E CB 0.429 30.181 29.700 0.087 0.000 0.776 69 E HN 0.074 nan 8.360 nan 0.000 0.457 70 L N 2.132 123.371 121.223 0.027 0.000 2.589 70 L HA 0.279 4.608 4.340 -0.018 0.000 0.244 70 L C 0.747 177.626 176.870 0.015 0.000 1.159 70 L CA -0.234 54.610 54.840 0.007 0.000 1.074 70 L CB 0.705 42.735 42.059 -0.049 0.000 1.391 70 L HN 0.043 nan 8.230 nan 0.000 0.423 71 K N 0.527 120.941 120.400 0.024 0.000 2.147 71 K HA -0.172 4.137 4.320 -0.018 0.000 0.205 71 K C 1.528 178.131 176.600 0.006 0.000 1.049 71 K CA 1.672 57.972 56.287 0.022 0.000 0.936 71 K CB 0.101 32.615 32.500 0.024 0.000 0.722 71 K HN 0.592 nan 8.250 nan 0.000 0.446 72 D N 0.797 121.200 120.400 0.004 0.000 2.149 72 D HA -0.118 4.511 4.640 -0.018 0.000 0.201 72 D C 1.903 178.200 176.300 -0.004 0.000 0.972 72 D CA 0.908 54.907 54.000 -0.002 0.000 0.835 72 D CB -0.565 40.239 40.800 0.007 0.000 0.966 72 D HN 0.000 nan 8.370 nan 0.000 0.476 73 V N 1.597 121.506 119.914 -0.008 0.000 2.307 73 V HA -0.160 3.949 4.120 -0.018 0.000 0.245 73 V C 2.941 179.085 176.094 0.083 0.000 1.045 73 V CA 1.780 64.084 62.300 0.007 0.000 1.024 73 V CB -1.036 30.649 31.823 -0.229 0.000 0.651 73 V HN 0.366 nan 8.190 nan 0.000 0.449 74 A N 0.223 123.056 122.820 0.022 0.000 1.908 74 A HA -0.281 4.028 4.320 -0.018 0.000 0.218 74 A C 2.209 179.698 177.584 -0.157 0.000 1.181 74 A CA 2.195 54.142 52.037 -0.150 0.000 0.627 74 A CB -0.542 18.417 19.000 -0.067 0.000 0.818 74 A HN 0.573 nan 8.150 nan 0.000 0.445 75 E N 0.375 120.529 120.200 -0.076 0.000 2.051 75 E HA -0.091 4.248 4.350 -0.018 0.000 0.192 75 E C 1.986 178.530 176.600 -0.093 0.000 0.991 75 E CA 1.769 58.125 56.400 -0.073 0.000 0.799 75 E CB -0.546 29.127 29.700 -0.045 0.000 0.748 75 E HN 0.461 nan 8.360 nan 0.000 0.449 76 A N -0.703 122.060 122.820 -0.094 0.000 1.978 76 A HA -0.157 4.152 4.320 -0.018 0.000 0.220 76 A C 1.616 179.001 177.584 -0.332 0.000 1.170 76 A CA 1.447 53.370 52.037 -0.189 0.000 0.636 76 A CB -0.757 18.129 19.000 -0.190 0.000 0.810 76 A HN 0.466 nan 8.150 nan 0.000 0.448 77 Y N -1.122 119.087 120.300 -0.153 0.000 2.470 77 Y HA 0.157 4.695 4.550 -0.019 0.000 0.284 77 Y C 0.866 176.625 175.900 -0.235 0.000 1.188 77 Y CA 0.062 58.045 58.100 -0.195 0.000 1.269 77 Y CB -0.196 38.078 38.460 -0.310 0.000 1.094 77 Y HN 0.462 nan 8.280 nan 0.000 0.518 78 N N 0.455 119.089 118.700 -0.109 0.000 2.705 78 N HA -0.187 4.542 4.740 -0.018 0.000 0.255 78 N C -1.206 174.227 175.510 -0.127 0.000 1.008 78 N CA 0.309 53.301 53.050 -0.097 0.000 0.742 78 N CB -1.092 37.359 38.487 -0.059 0.000 0.906 78 N HN 0.013 nan 8.380 nan 0.000 0.541 79 V N 0.937 120.717 119.914 -0.223 0.000 2.439 79 V HA 0.067 4.176 4.120 -0.018 0.000 0.271 79 V C 1.244 177.267 176.094 -0.117 0.000 1.040 79 V CA 0.524 62.674 62.300 -0.251 0.000 1.002 79 V CB 1.190 32.738 31.823 -0.458 0.000 1.000 79 V HN 0.381 nan 8.190 nan 0.000 0.477 80 E N 3.092 123.252 120.200 -0.066 0.000 2.714 80 E HA 0.539 4.878 4.350 -0.018 0.000 0.219 80 E C 0.054 176.661 176.600 0.011 0.000 0.979 80 E CA 0.080 56.468 56.400 -0.020 0.000 1.092 80 E CB 1.423 31.113 29.700 -0.016 0.000 1.049 80 E HN 0.782 nan 8.360 nan 0.000 0.487 81 A N 1.045 123.872 122.820 0.011 0.000 2.594 81 A HA 0.711 5.020 4.320 -0.018 0.000 0.295 81 A C -1.354 176.242 177.584 0.020 0.000 1.071 81 A CA -0.752 51.310 52.037 0.041 0.000 0.685 81 A CB 1.338 20.364 19.000 0.043 0.000 1.285 81 A HN 0.002 nan 8.150 nan 0.000 0.405 82 M N 2.718 122.340 119.600 0.037 0.000 2.321 82 M HA 0.456 4.925 4.480 -0.018 0.000 0.315 82 M C -2.629 173.641 176.300 -0.049 0.000 1.052 82 M CA -2.351 52.919 55.300 -0.050 0.000 0.936 82 M CB 1.221 33.756 32.600 -0.108 0.000 1.639 82 M HN 0.550 nan 8.290 nan 0.000 0.433 83 P HA 0.389 nan 4.420 nan 0.000 0.276 83 P C -0.833 176.345 177.300 -0.204 0.000 1.244 83 P CA -0.186 62.766 63.100 -0.246 0.000 0.801 83 P CB 0.905 32.382 31.700 -0.371 0.000 1.006 84 T N 1.532 115.905 114.554 -0.302 0.000 2.848 84 T HA 0.500 4.839 4.350 -0.018 0.000 0.285 84 T C -0.734 173.767 174.700 -0.331 0.000 0.995 84 T CA -0.065 61.946 62.100 -0.149 0.000 0.970 84 T CB 0.224 69.060 68.868 -0.053 0.000 0.976 84 T HN 0.105 nan 8.240 nan 0.000 0.441 85 F N 3.194 123.179 119.950 0.058 0.000 2.385 85 F HA 0.517 5.034 4.527 -0.017 0.000 0.360 85 F C 0.175 175.978 175.800 0.004 0.000 1.122 85 F CA -0.965 57.004 58.000 -0.052 0.000 1.090 85 F CB 0.816 39.784 39.000 -0.053 0.000 1.150 85 F HN 0.160 nan 8.300 nan 0.000 0.472 86 L N 3.964 125.216 121.223 0.048 0.000 2.325 86 L HA 0.516 4.845 4.340 -0.018 0.000 0.278 86 L C -0.991 175.776 176.870 -0.172 0.000 1.023 86 L CA -0.780 54.120 54.840 0.099 0.000 0.811 86 L CB 1.499 43.657 42.059 0.165 0.000 1.249 86 L HN 0.410 nan 8.230 nan 0.000 0.431 87 F N 3.405 123.395 119.950 0.067 0.000 2.444 87 F HA 0.509 5.025 4.527 -0.018 0.000 0.342 87 F C 0.066 175.872 175.800 0.011 0.000 1.121 87 F CA -0.675 57.329 58.000 0.006 0.000 0.997 87 F CB 1.485 40.475 39.000 -0.017 0.000 1.130 87 F HN 0.080 nan 8.300 nan 0.000 0.454 88 I N 3.183 123.810 120.570 0.096 0.000 2.436 88 I HA 0.430 4.589 4.170 -0.018 0.000 0.289 88 I C -0.569 175.573 176.117 0.041 0.000 1.010 88 I CA -0.953 60.389 61.300 0.071 0.000 1.098 88 I CB 1.805 39.817 38.000 0.020 0.000 1.266 88 I HN 0.563 nan 8.210 nan 0.000 0.434 89 K N 4.783 125.212 120.400 0.048 0.000 2.427 89 K HA 0.378 4.687 4.320 -0.018 0.000 0.252 89 K C -0.672 175.942 176.600 0.024 0.000 0.931 89 K CA -0.311 55.990 56.287 0.024 0.000 0.793 89 K CB 1.265 33.778 32.500 0.021 0.000 1.211 89 K HN 0.516 nan 8.250 nan 0.000 0.426 90 D N 3.016 123.423 120.400 0.011 0.000 2.737 90 D HA -0.215 4.414 4.640 -0.018 0.000 0.233 90 D C 0.707 177.019 176.300 0.020 0.000 1.155 90 D CA 1.941 55.948 54.000 0.012 0.000 0.667 90 D CB -1.254 39.553 40.800 0.013 0.000 1.060 90 D HN 1.049 nan 8.370 nan 0.000 0.427 91 G N -0.745 108.068 108.800 0.022 0.000 2.234 91 G HA2 -0.343 3.606 3.960 -0.018 0.000 0.260 91 G HA3 -0.343 3.606 3.960 -0.018 0.000 0.260 91 G C 0.079 175.028 174.900 0.082 0.000 0.987 91 G CA 0.626 45.748 45.100 0.037 0.000 0.625 91 G HN 0.523 nan 8.290 nan 0.000 0.532 92 E N 0.387 120.635 120.200 0.080 0.000 2.202 92 E HA 0.482 4.821 4.350 -0.018 0.000 0.272 92 E C 0.043 176.723 176.600 0.134 0.000 0.951 92 E CA -0.903 55.560 56.400 0.106 0.000 0.813 92 E CB 1.626 31.368 29.700 0.071 0.000 1.151 92 E HN 0.258 nan 8.360 nan 0.000 0.398 93 K N 1.769 122.278 120.400 0.181 0.000 2.416 93 K HA 0.033 4.342 4.320 -0.018 0.000 0.283 93 K C 0.518 177.200 176.600 0.137 0.000 1.037 93 K CA 0.033 56.439 56.287 0.197 0.000 0.995 93 K CB 0.516 33.166 32.500 0.251 0.000 0.938 93 K HN 0.490 nan 8.250 nan 0.000 0.475 94 V N -0.621 119.376 119.914 0.140 0.000 3.562 94 V HA 0.338 4.447 4.120 -0.018 0.000 0.270 94 V C 0.143 176.283 176.094 0.077 0.000 1.418 94 V CA 0.015 62.370 62.300 0.090 0.000 1.033 94 V CB 0.392 32.251 31.823 0.060 0.000 0.820 94 V HN 0.769 nan 8.190 nan 0.000 0.441 95 D N -0.248 120.241 120.400 0.149 0.000 2.725 95 D HA 0.614 5.243 4.640 -0.018 0.000 0.292 95 D C -1.457 175.033 176.300 0.317 0.000 1.288 95 D CA 0.747 54.810 54.000 0.104 0.000 0.784 95 D CB 2.369 43.074 40.800 -0.159 0.000 1.308 95 D HN 0.510 nan 8.370 nan 0.000 0.429 96 S N -0.753 115.102 115.700 0.259 0.000 2.547 96 S HA 0.687 5.146 4.470 -0.018 0.000 0.270 96 S C -1.696 173.097 174.600 0.321 0.000 1.150 96 S CA -0.693 57.741 58.200 0.391 0.000 0.850 96 S CB 1.531 64.876 63.200 0.243 0.000 1.118 96 S HN 0.213 nan 8.310 nan 0.000 0.461 97 V N 1.945 122.128 119.914 0.449 0.000 2.483 97 V HA 0.537 4.646 4.120 -0.018 0.000 0.297 97 V C -0.690 175.613 176.094 0.348 0.000 1.027 97 V CA -0.641 61.868 62.300 0.348 0.000 0.855 97 V CB 1.770 33.824 31.823 0.385 0.000 0.995 97 V HN 0.871 nan 8.190 nan 0.000 0.424 98 V N 4.630 124.679 119.914 0.225 0.000 2.383 98 V HA 0.905 5.014 4.120 -0.018 0.000 0.275 98 V C 0.712 176.917 176.094 0.185 0.000 1.036 98 V CA 0.620 63.028 62.300 0.180 0.000 0.889 98 V CB 0.658 32.546 31.823 0.109 0.000 0.985 98 V HN 1.350 nan 8.190 nan 0.000 0.459 99 G N 3.921 112.844 108.800 0.206 0.000 2.707 99 G HA2 0.117 4.066 3.960 -0.018 0.000 0.686 99 G HA3 0.117 4.066 3.960 -0.018 0.000 0.686 99 G C 0.229 175.305 174.900 0.294 0.000 1.315 99 G CA -0.537 44.680 45.100 0.195 0.000 0.832 99 G HN 1.370 nan 8.290 nan 0.000 0.573 100 G N 0.091 109.026 108.800 0.225 0.000 3.316 100 G HA2 0.457 4.406 3.960 -0.018 0.000 0.255 100 G HA3 0.457 4.406 3.960 -0.018 0.000 0.255 100 G C 0.558 175.531 174.900 0.123 0.000 0.880 100 G CA -0.195 45.032 45.100 0.212 0.000 1.956 100 G HN 0.650 nan 8.290 nan 0.000 0.634 101 R N 1.107 121.674 120.500 0.112 0.000 2.408 101 R HA 0.185 4.514 4.340 -0.018 0.000 0.308 101 R C 1.010 177.358 176.300 0.079 0.000 1.210 101 R CA -0.358 55.794 56.100 0.087 0.000 1.115 101 R CB 0.884 31.239 30.300 0.092 0.000 1.127 101 R HN 0.340 nan 8.270 nan 0.000 0.523 102 K N 0.952 121.408 120.400 0.094 0.000 2.009 102 K HA -0.239 4.070 4.320 -0.018 0.000 0.210 102 K C 1.267 178.008 176.600 0.234 0.000 1.049 102 K CA 1.964 58.349 56.287 0.163 0.000 0.929 102 K CB 0.011 32.583 32.500 0.120 0.000 0.714 102 K HN 0.367 nan 8.250 nan 0.000 0.440 103 D N 0.804 121.292 120.400 0.147 0.000 2.097 103 D HA -0.146 4.483 4.640 -0.018 0.000 0.197 103 D C 1.464 177.834 176.300 0.116 0.000 0.984 103 D CA 1.250 55.328 54.000 0.131 0.000 0.826 103 D CB -0.047 40.800 40.800 0.079 0.000 0.973 103 D HN 0.054 nan 8.370 nan 0.000 0.460 104 D N -0.238 120.210 120.400 0.081 0.000 2.133 104 D HA -0.151 4.478 4.640 -0.018 0.000 0.195 104 D C 2.191 178.508 176.300 0.029 0.000 0.997 104 D CA 0.743 54.768 54.000 0.041 0.000 0.840 104 D CB -0.280 40.547 40.800 0.044 0.000 0.947 104 D HN 0.369 nan 8.370 nan 0.000 0.452 105 I N 0.209 120.829 120.570 0.084 0.000 2.179 105 I HA -0.268 3.891 4.170 -0.018 0.000 0.242 105 I C 2.514 178.635 176.117 0.006 0.000 1.088 105 I CA 1.116 62.492 61.300 0.128 0.000 1.357 105 I CB -0.370 37.683 38.000 0.087 0.000 1.051 105 I HN 0.180 nan 8.210 nan 0.000 0.409 106 H N 1.021 119.995 119.070 -0.160 0.000 2.319 106 H HA -0.175 4.370 4.556 -0.019 0.000 0.299 106 H C 2.190 177.404 175.328 -0.190 0.000 1.092 106 H CA 2.276 58.117 56.048 -0.346 0.000 1.302 106 H CB 0.005 29.627 29.762 -0.234 0.000 1.373 106 H HN 0.239 nan 8.280 nan 0.000 0.497 107 T N 1.229 115.753 114.554 -0.051 0.000 2.684 107 T HA -0.131 4.208 4.350 -0.018 0.000 0.267 107 T C 2.082 176.651 174.700 -0.219 0.000 1.036 107 T CA 1.580 63.623 62.100 -0.095 0.000 1.148 107 T CB -0.039 68.815 68.868 -0.025 0.000 0.863 107 T HN 0.396 nan 8.240 nan 0.000 0.436 108 K N 0.376 120.614 120.400 -0.269 0.000 2.097 108 K HA 0.046 4.355 4.320 -0.018 0.000 0.205 108 K C 2.271 178.627 176.600 -0.407 0.000 1.050 108 K CA 1.008 57.032 56.287 -0.438 0.000 0.938 108 K CB -0.324 31.689 32.500 -0.813 0.000 0.718 108 K HN 0.351 nan 8.250 nan 0.000 0.442 109 I N 0.713 121.081 120.570 -0.336 0.000 2.142 109 I HA -0.291 3.868 4.170 -0.018 0.000 0.240 109 I C 2.274 178.096 176.117 -0.491 0.000 1.078 109 I CA 1.145 62.186 61.300 -0.432 0.000 1.343 109 I CB -0.353 37.163 38.000 -0.807 0.000 1.046 109 I HN -0.085 nan 8.210 nan 0.000 0.405 110 V N 1.000 120.615 119.914 -0.498 0.000 2.343 110 V HA -0.293 3.816 4.120 -0.018 0.000 0.247 110 V C 2.681 178.670 176.094 -0.175 0.000 1.051 110 V CA 2.056 64.188 62.300 -0.280 0.000 1.036 110 V CB -1.034 30.659 31.823 -0.218 0.000 0.654 110 V HN 0.506 nan 8.190 nan 0.000 0.451 111 A N -0.486 122.222 122.820 -0.187 0.000 1.898 111 A HA -0.088 4.221 4.320 -0.018 0.000 0.216 111 A C 2.165 179.672 177.584 -0.128 0.000 1.181 111 A CA 1.577 53.532 52.037 -0.136 0.000 0.620 111 A CB -0.445 18.470 19.000 -0.142 0.000 0.819 111 A HN 0.507 nan 8.150 nan 0.000 0.442 112 L N -1.294 119.832 121.223 -0.162 0.000 2.313 112 L HA 0.000 4.329 4.340 -0.018 0.000 0.214 112 L C 2.635 179.453 176.870 -0.086 0.000 1.119 112 L CA 0.562 55.330 54.840 -0.119 0.000 0.809 112 L CB -0.282 41.705 42.059 -0.121 0.000 0.933 112 L HN 0.386 nan 8.230 nan 0.000 0.449 113 M N -0.930 118.608 119.600 -0.104 0.000 2.254 113 M HA 0.053 4.522 4.480 -0.018 0.000 0.265 113 M C 0.974 177.254 176.300 -0.035 0.000 1.066 113 M CA 1.007 56.267 55.300 -0.066 0.000 1.123 113 M CB -0.030 32.528 32.600 -0.070 0.000 1.388 113 M HN 0.311 nan 8.290 nan 0.000 0.425 114 G N 0.000 108.776 108.800 -0.040 0.000 5.446 114 G HA2 0.000 3.949 3.960 -0.018 0.000 0.244 114 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 114 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925